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MMsINC code: MMs03959871

Type: Ionized
Formula: C₁₉H₂₄N₃O₄+

SMILES:

o1cccc1C(=O)Nc1cc(ccc1N1CC[NH+](CC1)CC)C(OC)=O

InChI:

InChI=1/C19H23N3O4/c1-3-21-8-10-22(11-9-21)16-7-6-14(19(24)25-2)13-15(16)20-18(23)17-5-4-12-26-17/h4-7,12-13H,3,8-11H2,1-2H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4402 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -3.76513	SlogP: 1.0433	Reactive groups: 0

Topological Properties
Globularity: 0.054785	Sterimol/B1: 2.53195	Sterimol/B2: 2.87911	Sterimol/B3: 4.41183
Sterimol/B4: 9.33878	Sterimol/L: 17.3989

Surface and Volume Properties
Accessible surface: 607.31	Positive charged surface: 430.682	Negative charged surface: 176.628	Volume: 352.375
Hydrophobic surface: 474.606	Hydrophilic surface: 132.704

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03959870
VITASM-ZINC04711685